Diphenyl(2-(naphthalen-2-yl)-4-phenyl quinolin-8-yl)phosphine oxide

ID: ALA4556142

PubChem CID: 155556923

Max Phase: Preclinical

Molecular Formula: C37H26NOP

Molecular Weight: 531.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=P(c1ccccc1)(c1ccccc1)c1cccc2c(-c3ccccc3)cc(-c3ccc4ccccc4c3)nc12

Standard InChI:  InChI=1S/C37H26NOP/c39-40(31-17-6-2-7-18-31,32-19-8-3-9-20-32)36-22-12-21-33-34(28-14-4-1-5-15-28)26-35(38-37(33)36)30-24-23-27-13-10-11-16-29(27)25-30/h1-26H

Standard InChI Key:  XCZKXDIIXRGEQX-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4556142

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 531.60

Molecular Weight (Monoisotopic): 531.1752

AlogP: 8.36

#Rotatable Bonds: 5

Polar Surface Area: 29.96

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 2.53

CX LogP: 9.61

CX LogD: 9.61

Aromatic Rings: 7

Heavy Atoms: 40

QED Weighted: 0.21

Np Likeness Score: -0.38

References

1. Tejería A, Pérez-Pertejo Y, Reguera RM, Carbajo-Andrés R, Balaña-Fouce R, Alonso C, Martin-Encinas E, Selas A, Rubiales G, Palacios F..  (2019)  Antileishmanial activity of new hybrid tetrahydroquinoline and quinoline derivatives with phosphorus substituents.,  162  [PMID:30408746] [10.1016/j.ejmech.2018.10.065]

Source

Source(1):

• Scientific Literature